<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182750</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.42968"
                        y3="2.62962"
                        z3="-0.57086"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.15876"
                        y3="-1.86399"
                        z3="0.13957"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.14749"
                        y3="0.37466"
                        z3="-0.2552"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.82155"
                        y3="1.94643"
                        z3="-0.21753"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.68855"
                        y3="0.7534"
                        z3="0.00832"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5897"
                        y3="0.15966"
                        z3="-0.41789"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.13397"
                        y3="-0.52991"
                        z3="0.11606"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.33465"
                        y3="1.71257"
                        z3="-0.36612"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67325"
                        y3="-0.77333"
                        z3="0.01204"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40476"
                        y3="-0.09265"
                        z3="0.70477"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.78464"
                        y3="-0.30485"
                        z3="0.48637"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.11002"
                        y3="0.2142"
                        z3="-1.71871"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0796"
                        y3="0.92004"
                        z3="0.11678"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.96947"
                        y3="-1.64213"
                        z3="0.32923"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.80183"
                        y3="-0.15932"
                        z3="2.06958"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.30533"
                        y3="-0.24645"
                        z3="-0.81494"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.47666"
                        y3="0.01244"
                        z3="-1.90894"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.90061"
                        y3="-0.18771"
                        z3="0.32843"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.34778"
                        y3="-1.4714"
                        z3="0.43496"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.70999"
                        y3="-0.59801"
                        z3="1.62469"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.96317"
                        y3="2.68371"
                        z3="0.61236"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.16337"
                        y3="2.5007"
                        z3="-1.12796"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.45802"
                        y3="0.41781"
                        z3="-2.56552"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.51841"
                        y3="1.91311"
                        z3="0.03494"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.51846"
                        y3="-2.63725"
                        z3="0.40951"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.24459"
                        y3="-1.10423"
                        z3="2.18875"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.09877"
                        y3="0.66604"
                        z3="2.24581"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.54492"
                        y3="-0.1147"
                        z3="2.87431"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.37021"
                        y3="-0.40621"
                        z3="-0.9770"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.89697"
                        y3="0.05576"
                        z3="-2.91234"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.98043"
                        y3="-0.05454"
                        z3="0.41128"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.99459"
                        y3="-2.33218"
                        z3="0.59935"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.74836"
                        y3="-0.74026"
                        z3="1.29842"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.41102"
                        y3="-1.51615"
                        z3="2.1515"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.71416"
                        y3="0.22131"
                        z3="2.35789"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 17 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO2/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(18)20/h3-9H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,18,19,17,16,13,14,12,4,11,10,5,7,6,8,9,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s1s3s4;s2s3s7;s6;s10;s6;s5;s7;s10;s11;s12s16;s13;s14s18;s11;s4;s4;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11019.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000182750.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182750</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">8 9 6 8 9 5 8 21 22 7 13 10 12 9 14 11 15 16 20 17 23 18 24 19 25 26 27 28 17 29 30 19 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2112 1.2126 1.4672 1.4265 1.4363 1.492 1.5125 1.1191 1.1193 1.4022 1.4052 1.4101 1.4021 1.4845 1.4073 1.4131 1.4935 1.4028 1.496 1.3945 1.088 1.395 1.0888 1.3929 1.0955 1.1034 1.0984 1.0963 1.3966 1.0889 1.0887 1.4017 1.0912 1.0892 1.0977 1.1 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">6 6 8 5 5 5 8 8 21 4 4 7 3 3 10 5 5 9 1 1 3 2 2 3 6 6 11 10 10 16 6 6 17 5 5 18 7 7 19 10 10 10 26 26 27 11 11 17 12 12 16 13 13 19 14 14 18 11 11 11 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 9 9 8 21 22 21 22 22 7 13 13 10 12 12 9 14 14 3 4 4 3 7 7 11 15 15 16 20 20 17 23 23 18 24 24 19 25 25 26 27 28 27 28 28 17 29 29 16 30 30 19 31 31 18 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.4558 117.7237 124.8192 117.5491 109.9393 109.9754 107.405 107.2692 103.7857 120.9064 119.4799 119.6136 120.405 117.5141 122.0809 122.2676 120.01 117.7224 120.6625 121.3252 118.0122 119.7356 123.8888 116.3756 117.9213 120.1448 121.92 119.9714 121.054 118.9742 118.9882 120.4654 120.545 120.011 120.0887 119.9003 120.1392 118.9855 120.8753 109.9238 111.8053 113.2875 107.6314 107.3308 106.5891 120.9382 119.6647 119.3971 120.0965 119.8883 120.0152 120.4404 119.8044 119.7552 119.7857 120.1476 120.0667 112.6036 111.0926 111.3296 106.9358 106.9299 107.6778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">8 8 9 9 6 6 9 9 6 6 8 8 8 8 21 21 22 22 5 5 21 21 22 22 4 4 13 13 4 4 7 7 3 3 12 12 3 3 10 10 5 5 14 14 5 5 9 9 6 6 15 15 6 6 6 11 11 11 10 10 20 20 10 10 10 16 16 16 6 6 23 23 5 5 24 24 7 7 25 25 11 11 29 29 13 13 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">10 12 10 12 1 4 1 4 2 7 2 7 7 13 7 13 7 13 1 3 1 3 1 3 9 14 9 14 18 24 18 24 11 15 11 15 17 23 17 23 2 3 2 3 19 25 19 25 16 20 16 20 26 27 28 26 27 28 17 29 17 29 33 34 35 33 34 35 16 30 16 30 19 31 19 31 18 32 18 32 12 30 12 30 14 32 14 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-104.5104 75.5646 75.101 -104.824 0.8703 -179.2592 -178.7106 1.1599 -2.4685 177.5774 177.1114 -2.8427 -1.7842 178.3336 121.4549 -58.4273 -124.8685 55.2493 -178.9193 1.2112 56.5659 -123.3036 -54.4708 125.6597 0.0554 -179.993 179.9374 -0.111 179.9784 -0.0782 0.0947 -179.962 -179.4037 -0.7357 0.5178 179.1858 179.9142 -0.5111 -0.0095 179.5653 -177.7532 2.1989 2.2942 -177.7538 0.0622 -179.9198 -179.984 0.0339 -0.6852 179.0997 -179.3282 0.4568 -74.0199 45.4534 165.9163 104.5935 -135.9332 -15.4703 0.3618 -179.7195 -179.4276 0.4911 -179.9119 -59.9923 60.009 -0.1248 119.7947 -120.204 -0.3362 179.7415 -179.9106 0.1672 -0.0293 179.9477 -179.9728 0.0043 0.0036 -179.9631 179.9853 0.0186 0.1623 -179.9156 -179.7566 0.1655 -0.02 179.9467 -179.9971 -0.0303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10116 LenP2D= 33023.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 5.12D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 28 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00065 0.00117 0.00336 0.00619 0.01037 0.01215 0.01395 0.01491 0.01524 0.01732 0.01744 0.01815 0.01990 0.02061 0.02069 0.02088 0.02090 0.02105 0.02111 0.02117 0.02139 0.02144 0.02149 0.02337 0.03434 0.04100 0.04522 0.06542 0.06907 0.07177 0.07202 0.07350 0.10821 0.11970 0.15546 0.15769 0.15879 0.15939 0.15996 0.16000 0.16001 0.16005 0.16010 0.16027 0.16058 0.16163 0.16187 0.21226 0.21982 0.22117 0.22545 0.23293 0.23694 0.24247 0.24507 0.24819 0.24884 0.24981 0.25075 0.25339 0.27632 0.30594 0.31364 0.31579 0.31702 0.31844 0.32888 0.33180 0.33482 0.33697 0.33746 0.33897 0.33965 0.34092 0.34184 0.34671 0.34777 0.34914 0.34921 0.34973 0.35066 0.35172 0.36773 0.37643 0.39959 0.40931 0.41452 0.41634 0.42424 0.44643 0.45054 0.45262 0.45684 0.45812 0.46478 0.52217 0.53435 0.74598 1.01769</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.99745423D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00230444 0.00000239 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000143 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.37778 2.38396 2.77076 2.68592 2.70819 2.85750 2.88285 2.09085 2.09557 2.67809 2.67541 2.67853 2.66397 2.81882 2.68314 2.69976 2.86513 2.67578 2.87096 2.66017 2.06866 2.66562 2.07234 2.65739 2.06848 2.09264 2.08342 2.08513 2.66879 2.07217 2.06925 2.67926 2.07032 2.06904 2.08458 2.09043 2.09248 2.05459 2.04631 2.18224 2.04894 1.93802 1.92338 1.85718 1.84998 1.83199 2.10052 2.10504 2.07757 2.09700 2.05249 2.13366 2.12461 2.10099 2.05758 2.11530 2.10905 2.05869 2.09610 2.14144 2.04557 2.05992 2.11626 2.10673 2.08653 2.10644 2.09021 2.08286 2.08764 2.11269 2.10467 2.08554 2.09298 2.09748 2.06053 2.12518 1.92821 1.95056 1.94676 1.87417 1.87777 1.88317 2.11831 2.07715 2.08773 2.08500 2.09766 2.10052 2.09722 2.09142 2.09454 2.08843 2.09811 2.09664 1.93639 1.94917 1.94899 1.88218 1.87813 1.86536 -1.78897 1.36142 1.34324 -1.78955 0.05478 -3.06884 -3.07663 0.08294 -0.01151 -3.14012 3.11994 -0.00866 0.09105 -3.06195 2.23258 -0.92042 -2.02826 1.10193 3.03888 -0.12063 0.85651 -2.30300 -1.08734 2.03634 -0.01825 3.12707 3.13458 -0.00330 -3.12799 0.01362 0.00234 -3.13923 -3.11952 -0.00306 0.01285 3.12931 3.12842 -0.01383 -0.00417 3.13676 3.12897 -0.02597 -0.01625 3.11199 0.00128 -3.14042 -3.13673 0.00475 -0.01138 3.12765 -3.12799 0.01104 -1.68364 0.40203 2.51184 1.43215 -2.76536 -0.65555 0.00162 -3.14088 -3.13743 0.00325 -3.07630 -0.97588 1.11174 0.06273 2.16314 -2.03242 -0.00601 3.14044 3.13625 -0.00048 0.00063 -3.14093 -3.14098 0.00064 0.00172 -3.14129 -3.13976 0.00041 0.00727 -3.13919 -3.13341 0.00331 -0.00267 3.14033 3.13889 -0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">0.00005 -0.00001 0.00008 -0.00008 0.00004 0.00002 0.00002 0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00009 0.00007 0.00006 -0.00015 0.00018 -0.00008 0.00004 -0.00007 0.00005 -0.00003 -0.00002 0.00000 -0.00005 0.00006 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00010 0.00011 -0.00003 0.00004 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00005 0.00012 -0.00001 0.00007 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00008 -0.00001 -0.00001 -0.00001 0.00064 0.00083 0.00069 0.00088 -0.00022 -0.00060 -0.00027 -0.00066 -0.00066 -0.00085 -0.00060 -0.00080 -0.00205 -0.00172 -0.00224 -0.00191 -0.00230 -0.00198 0.00166 0.00205 0.00188 0.00227 0.00198 0.00237 0.00063 0.00045 0.00030 0.00013 -0.00039 -0.00037 -0.00007 -0.00005 0.00019 0.00002 0.00000 -0.00018 -0.00019 -0.00015 0.00000 0.00004 0.00062 0.00082 0.00079 0.00099 -0.00007 -0.00006 -0.00025 -0.00023 -0.00002 -0.00016 0.00016 0.00003 0.00213 0.00204 0.00202 0.00195 0.00185 0.00183 0.00004 0.00002 0.00017 0.00016 -0.00145 -0.00149 -0.00149 -0.00158 -0.00163 -0.00162 0.00001 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00004 0.00002 -0.00005 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00009 0.00004 0.00009 0.00003</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">0.00006 -0.00002 0.00005 -0.00011 0.00006 0.00001 0.00001 0.00007 -0.00006 -0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00004 -0.00007 0.00011 0.00006 -0.00020 0.00023 -0.00014 0.00007 -0.00002 0.00010 -0.00006 -0.00004 -0.00001 -0.00007 0.00008 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00005 0.00005 0.00002 -0.00006 -0.00003 -0.00011 0.00014 -0.00003 0.00007 -0.00004 -0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00008 -0.00002 0.00000 -0.00003 0.00149 0.00137 0.00150 0.00138 -0.00032 -0.00089 -0.00033 -0.00090 -0.00086 -0.00117 -0.00085 -0.00116 -0.00284 -0.00239 -0.00317 -0.00271 -0.00318 -0.00272 0.00230 0.00287 0.00265 0.00322 0.00270 0.00327 0.00082 0.00059 0.00037 0.00015 -0.00053 -0.00053 -0.00008 -0.00008 -0.00029 -0.00017 -0.00017 -0.00005 0.00012 0.00010 0.00001 -0.00002 0.00089 0.00121 0.00111 0.00143 -0.00008 -0.00005 -0.00030 -0.00026 0.00018 0.00018 0.00006 0.00006 0.00099 0.00095 0.00101 0.00111 0.00107 0.00113 -0.00003 -0.00001 -0.00003 -0.00001 -0.00175 -0.00180 -0.00180 -0.00175 -0.00180 -0.00180 0.00015 -0.00002 0.00017 0.00000 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 0.00002 -0.00009 -0.00001 -0.00014 0.00003 -0.00016 0.00002 0.00012 0.00004 0.00012 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.37784 2.38394 2.77081 2.68582 2.70825 2.85751 2.88285 2.09092 2.09551 2.67808 2.67543 2.67849 2.66394 2.81878 2.68315 2.69979 2.86515 2.67580 2.87098 2.66018 2.06867 2.66562 2.07234 2.65740 2.06848 2.09263 2.08347 2.08511 2.66879 2.07217 2.06925 2.67926 2.07032 2.06904 2.08458 2.09045 2.09246 2.05455 2.04624 2.18235 2.04899 1.93782 1.92361 1.85704 1.85005 1.83197 2.10063 2.10498 2.07753 2.09699 2.05242 2.13374 2.12462 2.10101 2.05755 2.11527 2.10904 2.05874 2.09615 2.14146 2.04551 2.05989 2.11615 2.10687 2.08650 2.10651 2.09017 2.08283 2.08763 2.11272 2.10470 2.08552 2.09296 2.09749 2.06054 2.12516 1.92821 1.95058 1.94679 1.87414 1.87774 1.88318 2.11835 2.07712 2.08771 2.08497 2.09767 2.10053 2.09721 2.09143 2.09455 2.08842 2.09812 2.09665 1.93637 1.94915 1.94907 1.88217 1.87813 1.86532 -1.78749 1.36280 1.34474 -1.78816 0.05445 -3.06973 -3.07697 0.08204 -0.01238 -3.14129 3.11909 -0.00983 0.08821 -3.06434 2.22941 -0.92313 -2.03143 1.09921 3.04118 -0.11776 0.85916 -2.29978 -1.08464 2.03961 -0.01743 3.12766 3.13495 -0.00315 -3.12852 0.01309 0.00226 -3.13931 -3.11980 -0.00322 0.01268 3.12926 3.12854 -0.01374 -0.00416 3.13674 3.12987 -0.02476 -0.01513 3.11342 0.00120 -3.14046 -3.13703 0.00449 -0.01121 3.12782 -3.12793 0.01110 -1.68265 0.40298 2.51285 1.43326 -2.76429 -0.65442 0.00159 -3.14089 -3.13746 0.00324 -3.07805 -0.97768 1.10994 0.06098 2.16135 -2.03422 -0.00586 3.14042 3.13643 -0.00047 0.00058 -3.14099 -3.14103 0.00058 0.00167 -3.14127 -3.13985 0.00040 0.00713 -3.13916 -3.13357 0.00332 -0.00256 3.14037 3.13901 -0.00124</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000015 0.000004 0.011278 0.002305</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.965821e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">8 9 6 8 9 5 8 21 22 7 13 10 12 9 14 11 15 16 20 17 23 18 24 19 25 26 27 28 17 29 30 19 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2583 1.2615 1.4662 1.4213 1.4331 1.5121 1.5255 1.1064 1.1089 1.4172 1.4158 1.4174 1.4097 1.4917 1.4199 1.4286 1.5162 1.416 1.5192 1.4077 1.0947 1.4106 1.0966 1.4062 1.0946 1.1074 1.1025 1.1034 1.4123 1.0965 1.095 1.4178 1.0956 1.0949 1.1031 1.1062 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">6 6 8 5 5 5 8 8 21 4 4 7 3 3 10 5 5 9 1 1 3 2 2 3 6 6 11 10 10 16 6 6 17 5 5 18 7 7 19 10 10 10 26 26 27 11 11 17 12 12 16 13 13 19 14 14 18 11 11 11 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 9 9 8 21 22 21 22 22 7 13 13 10 12 12 9 14 14 3 4 4 3 7 7 11 15 15 16 20 20 17 23 23 18 24 24 19 25 25 26 27 28 27 28 28 17 29 29 16 30 30 19 31 31 18 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.7196 117.2449 125.0331 117.3954 111.0403 110.2014 106.4085 105.9962 104.9654 120.3511 120.6096 119.0361 120.1492 117.5989 122.2498 121.731 120.3777 117.8909 121.198 120.8397 117.9542 120.0979 122.6954 117.2023 118.0249 121.2525 120.7068 119.5494 120.6901 119.7604 119.3392 119.6127 121.0481 120.5886 119.4928 119.9186 120.1769 118.0596 121.7636 110.4786 111.7586 111.5411 107.3823 107.5881 107.8975 121.3702 119.0119 119.6179 119.4617 120.187 120.3507 120.1621 119.8294 120.0085 119.6583 120.2131 120.1286 110.9468 111.6794 111.6689 107.8412 107.6092 106.877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">8 8 9 9 6 6 9 9 6 6 8 8 8 8 21 21 22 22 5 5 21 21 22 22 4 4 13 13 4 4 7 7 3 3 12 12 3 3 10 10 5 5 14 14 5 5 9 9 6 6 15 15 6 6 6 11 11 11 10 10 20 20 10 10 10 16 16 16 6 6 23 23 5 5 24 24 7 7 25 25 11 11 29 29 13 13 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">10 12 10 12 1 4 1 4 2 7 2 7 7 13 7 13 7 13 1 3 1 3 1 3 9 14 9 14 18 24 18 24 11 15 11 15 17 23 17 23 2 3 2 3 19 25 19 25 16 20 16 20 26 27 28 26 27 28 17 29 17 29 33 34 35 33 34 35 16 30 16 30 19 31 19 31 18 32 18 32 12 30 12 30 14 32 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-102.5006 78.0038 76.9621 -102.5336 3.1385 -175.8313 -176.2781 4.7521 -0.6597 -179.9155 178.7594 -0.4964 5.2169 -175.4367 127.9175 -52.7361 -116.2106 63.1358 174.1149 -6.9115 49.0743 -131.952 -62.3001 116.6735 -1.0454 179.1677 179.598 -0.1889 -179.2206 0.7804 0.1343 -179.8647 -178.7352 -0.1751 0.7363 179.2964 179.2455 -0.7925 -0.2388 179.7232 179.2769 -1.4882 -0.931 178.3039 0.0735 -179.9326 -179.7215 0.2724 -0.6523 179.2009 -179.2205 0.6327 -96.4653 23.0347 143.918 82.0563 -158.4437 -37.5604 0.0929 -179.959 -179.7617 0.1864 -176.2589 -55.9139 63.6978 3.594 123.939 -116.4493 -0.3445 179.9342 179.6941 -0.0272 0.0361 -179.9623 -179.9649 0.0367 0.0985 -179.9827 -179.8952 0.0236 0.4166 -179.8626 -179.5312 0.1896 -0.1532 179.9278 179.8451</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.429682"
                                 y3="2.629624"
                                 z3="-0.570864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.158758"
                                 y3="-1.863988"
                                 z3="0.13957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.147491"
                                 y3="0.374662"
                                 z3="-0.255196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.821553"
                                 y3="1.946429"
                                 z3="-0.217526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.688554"
                                 y3="0.753402"
                                 z3="0.008319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.589697"
                                 y3="0.159659"
                                 z3="-0.417894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.13397"
                                 y3="-0.529905"
                                 z3="0.116057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.334647"
                                 y3="1.712571"
                                 z3="-0.366115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.673251"
                                 y3="-0.773326"
                                 z3="0.012038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.404757"
                                 y3="-0.092654"
                                 z3="0.70477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.784642"
                                 y3="-0.304847"
                                 z3="0.486373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.110016"
                                 y3="0.214199"
                                 z3="-1.718708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.079595"
                                 y3="0.92004"
                                 z3="0.116783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.969468"
                                 y3="-1.642132"
                                 z3="0.32923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.801829"
                                 y3="-0.159317"
                                 z3="2.069582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.305333"
                                 y3="-0.246449"
                                 z3="-0.814942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.476655"
                                 y3="0.012436"
                                 z3="-1.908938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.900609"
                                 y3="-0.187714"
                                 z3="0.328425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.347778"
                                 y3="-1.471402"
                                 z3="0.43496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.709991"
                                 y3="-0.598005"
                                 z3="1.624691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.96317"
                                 y3="2.683714"
                                 z3="0.61236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.163371"
                                 y3="2.500697"
                                 z3="-1.127959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.45802"
                                 y3="0.417805"
                                 z3="-2.565521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.518412"
                                 y3="1.913113"
                                 z3="0.03494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.518461"
                                 y3="-2.637252"
                                 z3="0.409509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.244592"
                                 y3="-1.104231"
                                 z3="2.188747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.098769"
                                 y3="0.666044"
                                 z3="2.245814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.544923"
                                 y3="-0.114703"
                                 z3="2.874312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.370212"
                                 y3="-0.406208"
                                 z3="-0.977003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.896969"
                                 y3="0.055763"
                                 z3="-2.91234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.980432"
                                 y3="-0.054544"
                                 z3="0.411281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.99459"
                                 y3="-2.332182"
                                 z3="0.599345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.748364"
                                 y3="-0.740259"
                                 z3="1.298415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.411022"
                                 y3="-1.516151"
                                 z3="2.151497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.714158"
                                 y3="0.221313"
                                 z3="2.357887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(18)20/h3-9H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,18,19,17,16,13,14,12,4,11,10,5,7,6,8,9,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s1s3s4;s2s3s7;s6;s10;s6;s5;s7;s10;s11;s12s16;s13;s14s18;s11;s4;s4;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.587322 0.000000 2.294370 2.293727 0.000000 2.379004 4.172731 2.519723 0.000000 3.684977 3.642503 2.873332 1.491982 0.000000 2.733086 2.731851 1.467193 3.856076 4.340233 0.000000 4.126354 2.383651 2.482163 2.518156 1.402158 3.824434 0.000000 1.211242 3.616411 1.426450 1.512500 2.569258 2.473321 2.915262 0.000000 3.624404 1.212646 1.436283 2.961142 2.528311 2.485203 1.484511 2.537191 0.000000 3.597077 3.166810 2.497032 4.782278 5.209863 1.410092 4.597588 3.451082 3.227588 0.000000 4.580898 4.254597 3.773662 6.082199 6.576526 2.418935 5.934455 4.665325 4.507469 1.413084 0.000000 3.158377 3.594356 2.453390 4.550978 5.128317 1.402078 4.683105 3.170332 3.423049 2.460544 2.817120 0.000000 4.871254 4.808773 4.278325 2.502797 1.405179 5.744992 2.426478 3.858229 3.805475 6.589241 7.967633 6.494499 0.000000 5.532837 2.825824 3.758250 3.807154 2.433204 4.958894 1.407320 4.322016 2.475489 5.605730 6.887019 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1.119087 2.148756 4.478297 3.256200 2.133687 3.738369 5.176441 6.479561 5.303134 2.799178 4.450364 4.937767 7.065209 6.563868 4.117556 4.794040 7.505036 0.000000 2.655353 4.967452 3.259114 1.119348 2.149415 4.479974 3.276124 2.132084 3.773497 5.563466 6.771706 4.882509 2.778448 4.465000 5.746543 7.034836 6.213796 4.103788 4.794989 8.026340 1.761331 0.000000 3.150917 3.890767 2.656492 4.313394 4.891968 2.167090 4.581638 3.118888 3.550341 3.442627 3.905055 1.087955 6.173506 5.676757 4.683530 3.407778 2.161091 7.012399 6.802888 5.400469 5.190165 4.418087 0.000000 5.036271 5.769231 4.921551 2.708855 2.166568 6.370923 3.414745 4.207725 4.690708 7.238926 8.606035 7.063827 1.088785 3.889165 6.955586 9.123841 8.444663 2.155384 3.412341 9.695176 2.730660 2.691432 6.687009 0.000000 6.114954 2.497800 4.076856 4.678567 3.418541 5.038280 2.162142 4.928651 2.652735 5.549796 6.721245 5.838054 3.895787 1.095498 5.249849 7.333443 6.952515 3.417812 2.169390 7.608266 5.353707 5.374795 5.830658 4.984569 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">1.13244 0.85920 0.97357 0.83735 1.23270 1.17154 1.00758 0.31575 0.29115 0.34293 1.13243 0.85921 0.97136 0.84386 1.28459 1.11313 1.01522 0.37065 0.23628 0.35612 1.15928 0.83080 0.81919 0.80983 0.96481 0.97411 1.12889 0.17206 0.07088 0.46001 1.17416 0.81409 0.72115 0.69770 0.87244 0.91394 0.93611 0.09827 0.16161 0.24192 1.17434 0.81382 0.75662 0.38142 0.93050 0.91263 0.76232 -0.11121 -0.19783 0.18683 1.17434 0.81389 0.75845 0.34781 0.77958 0.84977 0.95208 -0.15282 0.17785 -0.12282 1.17427 0.81373 0.74769 0.50065 0.89876 0.93140 0.81092 -0.01267 -0.15473 0.23147 1.17450 0.81394 0.79363 0.25332 0.92073 0.84203 0.73881 0.10366 0.10141 0.15127 1.17447 0.81370 0.79251 0.24840 0.92110 0.84700 0.74770 0.13486 0.10045 0.14870 1.17435 0.81378 0.75570 0.40787 0.91700 0.77900 0.90407 -0.07588 0.19185 -0.05824 1.17436 0.81390 0.75583 0.38568 0.90876 0.77465 0.91621 -0.19975 0.19548 -0.09844 1.17435 0.81400 0.75495 0.52387 0.93301 0.77573 0.92489 0.10412 0.23282 0.12772 1.17433 0.81403 0.75124 0.53214 0.91961 0.94214 0.77611 0.02707 0.17316 0.23830 1.17437 0.81396 0.75535 0.55444 0.93173 0.95027 0.73671 0.02901 0.17485 0.21388 1.17412 0.81424 0.71960 0.74379 0.93401 0.93509 0.89016 0.24689 0.23677 0.17600 1.17437 0.81400 0.75339 0.54781 0.93600 0.77235 0.91876 0.20236 0.24464 0.10140 1.17437 0.81411 0.75419 0.51853 0.91800 0.77058 0.94006 -0.01570 0.23254 0.12508 1.17441 0.81409 0.75836 0.52003 0.94882 0.92133 0.74325 0.15776 -0.03138 0.22790 1.17437 0.81412 0.75442 0.52762 0.93158 0.93233 0.76339 0.03193 0.07185 0.23775 1.17415 0.81427 0.72321 0.72807 0.91261 0.92471 0.91298 0.23238 0.21909 0.21312 0.49819 0.23503 0.49806 0.23580 0.51771 0.23614 0.51870 0.23764 0.50998 0.21371 0.50677 0.21992 0.51202 0.25096 0.51537 0.23925 0.52035 0.24338 0.51928 0.25097 0.51777 0.24511 0.51782 0.24091 0.51457 0.25256 0.51082 0.25312 0.51151 0.25665</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9412 0.1806 0.9775</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1046</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.8262 -124.5184 -110.6347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2610 -1.2775 0.1335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8335 -15.8587 -1.9749 6.2610 -1.2775 0.1335</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.6949 -31.5130 -28.2225 54.6686 -14.9327 4.1912 -17.5132 -0.8565 7.3569 -4.6952</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5378.8142 -1121.0921 -778.0002 20.3743 22.2211 3.5265 125.4537 -30.2138 106.6867 -1150.4379 -1161.3941 -315.5365 11.7694 -24.3024 1.8039</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.472404"
                                 y3="2.71432"
                                 z3="-0.44779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.154174"
                                 y3="-1.89578"
                                 z3="-0.029412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.147951"
                                 y3="0.4069"
                                 z3="-0.284262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.830723"
                                 y3="1.976937"
                                 z3="-0.273377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.707615"
                                 y3="0.775465"
                                 z3="-0.001261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.589134"
                                 y3="0.185132"
                                 z3="-0.437957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.141484"
                                 y3="-0.521409"
                                 z3="0.076311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.323938"
                                 y3="1.746639"
                                 z3="-0.335236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.675696"
                                 y3="-0.748288"
                                 z3="-0.08187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.392254"
                                 y3="-0.089251"
                                 z3="0.697289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.786272"
                                 y3="-0.32522"
                                 z3="0.492172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.123908"
                                 y3="0.2455"
                                 z3="-1.740898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.105374"
                                 y3="0.926196"
                                 z3="0.165911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.966722"
                                 y3="-1.65205"
                                 z3="0.314285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.790546"
                                 y3="-0.164422"
                                 z3="2.086906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.319307"
                                 y3="-0.265032"
                                 z3="-0.818248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.500533"
                                 y3="0.02231"
                                 z3="-1.932487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.925123"
                                 y3="-0.196887"
                                 z3="0.403482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.354436"
                                 y3="-1.492704"
                                 z3="0.476598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.699621"
                                 y3="-0.64273"
                                 z3="1.66396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995213"
                                 y3="2.768106"
                                 z3="0.48239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.108647"
                                 y3="2.442657"
                                 z3="-1.240635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.464503"
                                 y3="0.465285"
                                 z3="-2.586608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.551077"
                                 y3="1.926584"
                                 z3="0.109553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.489765"
                                 y3="-2.635914"
                                 z3="0.365849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.576296"
                                 y3="-1.216004"
                                 z3="2.359954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.841391"
                                 y3="0.392697"
                                 z3="2.151967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.476657"
                                 y3="0.244556"
                                 z3="2.848146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.390586"
                                 y3="-0.446935"
                                 z3="-0.965489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.930787"
                                 y3="0.066922"
                                 z3="-2.938427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.005251"
                                 y3="-0.065846"
                                 z3="0.531623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.991389"
                                 y3="-2.36419"
                                 z3="0.659849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.724059"
                                 y3="-0.860659"
                                 z3="1.317711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.341333"
                                 y3="-1.519476"
                                 z3="2.23548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.759587"
                                 y3="0.202793"
                                 z3="2.376419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(18)20/h3-9H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,18,19,17,16,13,14,12,4,11,10,5,7,6,8,9,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s1s3s4;s2s3s7;s6;s10;s6;s5;s7;s10;s11;s12s16;s13;s14s18;s11;s4;s4;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.671258 0.000000 2.335851 2.336356 0.000000 2.424572 4.227087 2.525923 0.000000 3.751143 3.695457 2.893128 1.512125 0.000000 2.764773 2.745219 1.466224 3.864333 4.359043 0.000000 4.192498 2.418568 2.496654 2.541769 1.417182 3.831603 0.000000 1.258267 3.659175 1.421330 1.525537 2.595503 2.471579 2.935453 0.000000 3.666291 1.261536 1.433114 2.966077 2.541066 2.475384 1.491654 2.532309 0.000000 3.585671 3.205610 2.499301 4.800506 5.219614 1.417417 4.596429 3.437194 3.233223 0.000000 4.593914 4.273853 3.791600 6.118548 6.604964 2.439880 5.945563 4.676648 4.518591 1.428650 0.000000 3.239546 3.564256 2.460131 4.559670 5.162443 1.409710 4.699358 3.197070 3.402612 2.475646 2.841792 0.000000 4.952784 4.859391 4.308491 2.543829 1.415767 5.774188 2.441404 3.901734 3.824655 6.597929 7.996909 6.550055 0.000000 5.610128 2.843934 3.781365 3.847777 2.461612 4.969601 1.419859 4.353995 2.494500 5.595325 6.884407 5.808527 2.822392 0.000000 4.055778 3.355345 2.940572 4.823893 5.047503 2.556890 4.430665 3.740317 3.335691 1.516159 2.559679 3.864098 6.296153 5.290258 0.000000 4.879799 4.826348 4.258738 6.568575 7.150367 2.793047 6.527464 5.083291 5.072065 2.457902 1.415962 2.435510 8.565211 7.502845 3.852879 0.000000 4.315183 4.545068 3.755577 5.915699 6.545073 2.431784 6.013589 4.488998 4.632439 2.855950 2.466049 1.407699 7.941668 7.048181 4.372007 1.412263 0.000000 6.191372 5.082872 5.154961 3.841739 2.454918 6.579476 2.821525 5.049148 4.312452 7.324064 8.712791 7.381254 1.410583 2.441472 6.923524 9.325061 8.746226 0.000000 6.469307 4.249791 4.945593 4.355456 2.843406 6.243203 2.449653 5.234246 3.794624 6.894651 8.224013 7.064530 2.451456 1.406231 6.489856 8.855373 8.354609 1.417805 0.000000 5.796433 5.291217 5.061126 7.298036 7.723431 3.844287 7.023964 5.911178 5.652707 2.562174 1.519245 4.360770 9.068275 7.849406 2.978319 2.539419 3.848964 9.717164 9.171055 0.000000 2.637663 5.040158 3.279664 1.106431 2.170727 4.512908 3.317711 2.122514 3.797966 5.240280 6.557006 5.317302 2.818788 4.528782 5.050362 7.124939 6.601079 4.169146 4.870367 7.605965 0.000000 2.713711 4.910097 3.186093 1.108930 2.162023 4.406165 3.243627 2.118814 3.684863 5.515815 6.738978 4.795026 2.874882 4.463261 5.750921 6.987745 6.148140 4.195575 4.845568 8.019277 1.757157 0.000000 3.258368 3.838488 2.652832 4.300540 4.918008 2.170419 4.589972 3.147867 3.510972 3.457197 3.936292 1.094690 6.229954 5.703862 4.727004 3.436622 2.183923 7.085650 6.861269 5.455366 5.166369 4.299889 0.000000 5.115323 5.827738 4.954331 2.747635 2.176168 6.405827 3.435101 4.254283 4.712767 7.253887 8.644560 7.127807 1.096633 3.919020 6.964080 9.184101 8.522007 2.176106 3.444550 9.725892 2.716543 2.838099 6.752176 0.000000 6.169397 2.481737 4.079081 4.703332 3.437983 5.024124 2.162466 4.938532 2.656018 5.516290 6.689088 5.833259 3.916477 1.094593 5.233677 7.306616 6.944938 3.446917 2.190021 7.572658 5.427853 5.340217 5.828436 5.013091 0.000000 4.954739 3.027489 3.415532 5.360698 5.281399 3.129161 4.418074 4.433079 3.354508 2.167905 3.027556 4.387808 6.456331 5.001391 1.107377 4.304581 4.864273 6.865481 6.228738 3.250878 5.670454 6.318927 5.225677 7.244644 4.746098 0.000000 3.504971 3.314618 2.533036 3.941105 4.168735 2.703685 3.747197 3.062243 2.931455 2.180261 3.455814 4.101331 5.357194 4.696786 1.102501 4.620680 4.887841 6.054543 5.775658 4.024450 4.059111 4.941135 4.779920 5.966823 4.843480 1.780803 0.000000 4.580388 4.447769 3.906559 5.594513 5.939501 3.404365 5.440313 4.498167 4.416793 2.178242 2.755058 4.602582 7.140179 6.296662 1.103403 4.134910 4.894095 7.807535 7.436811 2.670420 5.653559 6.524936 5.532606 7.727753 6.254938 1.783877 1.783453 0.000000 5.869417 5.806871 5.355215 7.648626 8.246506 3.889581 7.604142 6.153436 6.137701 3.447138 2.171040 3.428107 9.661201 8.540183 4.728342 1.096543 2.174299 10.409153 9.906499 2.725761 8.184306 8.041389 4.344456 10.277450 8.286376 5.118481 5.578413 4.849016 0.000000 5.017210 5.385301 4.633576 6.629151 7.293652 3.427777 6.804943 5.263149 5.481256 3.950936 3.455961 2.175035 8.657664 7.817329 5.467003 2.180895 1.094999 9.469165 9.096139 4.719817 7.356348 6.708306 2.522900 9.202746 7.710191 5.938212 5.963439 5.969126 2.507498 0.000000 7.116782 6.156177 6.225034 4.716743 3.444730 7.660141 3.917083 6.026098 5.407981 8.399171 9.795037 8.446568 2.174264 3.434521 7.950036 10.414333 9.820363 1.095567 2.182691 10.780040 4.910612 4.961553 8.111885 2.502507 4.357909 7.883242 7.050694 8.798033 11.500073 10.525384 0.000000 7.541297 4.908477 5.914651 5.450330 3.938289 7.141954 3.443591 6.298746 4.667601 7.726250 9.012927 7.949938 3.443202 2.173898 7.271184 9.658173 9.193929 2.183418 1.094887 9.893804 5.945504 5.918430 7.760409 4.348269 2.533455 6.880638 6.621795 8.207675 10.681901 9.922858 2.515301 0.000000 6.593735 6.118810 5.938519 8.225463 8.689633 4.612337 7.970128 6.790325 6.551970 3.475762 2.173299 4.851780 10.056702 8.784239 4.068038 2.624961 4.035776 10.708944 10.133263 1.103111 8.570464 8.877404 5.928377 10.714793 8.457215 4.291442 5.109533 3.756241 2.344222 4.710726 11.782460 10.840398 0.000000 6.331948 5.047863 5.257801 7.524197 7.743218 4.198518 6.905437 6.248267 5.579912 2.865394 2.184826 4.883001 9.033896 7.557528 2.892189 3.301419 4.522831 9.537959 8.871910 1.106205 7.849107 8.329712 5.955499 9.770867 7.169787 2.784424 3.989106 2.638973 3.535178 5.427202 10.586215 9.502413 1.785574 0.000000 5.715230 5.859785 5.328045 7.321283 7.857507 4.239433 7.310249 5.964793 6.040698 2.917025 2.185527 4.888858 9.164998 8.209062 3.005639 3.258620 4.492712 9.891705 9.463057 1.107295 7.469638 8.079152 5.963063 9.736457 8.040756 3.485197 3.929211 2.331531 3.462464 5.380795 10.925070 10.228272 1.783816 1.777923 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7907247 0.2055139 0.1887771</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10099 LenP2D= 32901.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 5.48D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 223 224 225 225 225 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-860.481224337514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.272049718091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.209174619424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.781292272550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.509242554459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.868358813528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087066540978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.908446626082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040087812553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.912737298703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004290672621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913075561300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338262597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913121084495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045523195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913127823821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006739326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913361252224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233428403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913361119784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913361727520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000607736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913361865641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913361920509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913361924037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913361924105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913361924122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.913361924128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-860.913361924</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.575077536159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.957718228385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.763057963403e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   402653184 MDV=    49610210</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610210 LenY=    49556869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.15714770e+00 7.10497898e-02 3.84563099e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043170061 0.054594758 -0.011639811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026659697 -0.065295340 0.007416284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001999352 0.000527964 0.001622572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006317281 0.014064181 -0.001249595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001417049 0.004783994 -0.000534844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008848887 0.001220665 -0.002341089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002900383 -0.003008473 -0.000139892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031632581 -0.046578781 0.009347410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018492698 0.059964077 -0.007691103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002756546 0.001783009 -0.004005749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004240086 -0.000516787 -0.000663706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005328859 0.001101070 -0.000561593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000482319 0.002826217 -0.000318877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004429099 -0.011392151 0.001187227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004197871 -0.001771852 0.010454225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004139507 -0.000660209 -0.001778863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003887158 0.000695335 -0.011063484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012849576 0.002158005 0.000987884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004718199 -0.008822229 0.001460784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005504883 -0.002421777 0.008611949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003241639 -0.003958548 -0.004386097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004175759 -0.003187496 0.004666604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003692441 0.000790468 -0.002484055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001242193 0.004995900 -0.000518526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001147901 0.001069652 -0.000187015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001805808 -0.001393437 0.001110418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004092046 0.002529258 -0.000304754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400629 -0.000325964 0.001175345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004811598 -0.000874854 0.000211480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001613971 0.000192318 -0.004318089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003164353 0.000429347 0.000237210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002335757 -0.003079325 0.000555925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002607210 -0.000001287 -0.003316651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000794765 -0.002751358 0.003913062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238996 0.002313650 0.004545414</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065295340</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013405564</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923587662393</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923605341442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017679049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923605177745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000163697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923605394398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923605410134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923605413816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923605413918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923605413959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923605413987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-860.923605414</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.566142374257e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.932569104673e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.751010141180e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   402653184 MDV=    49610210</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610210 LenY=    49556869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.755907 -18.754631 -14.062400 -10.024163 -10.023034 -9.945684 -9.943254 -9.937089 -9.934079 -9.930267 -9.926793 -9.924638 -9.924300 -9.915943 -9.912189 -9.903419 -9.901523 -9.900015 -9.890365 -9.889400 -0.979382 -0.961257 -0.869896 -0.807631 -0.777798 -0.737145 -0.709765 -0.704426 -0.687175 -0.667552 -0.635611 -0.609247 -0.602144 -0.584860 -0.558149 -0.544747 -0.522809 -0.500208 -0.481274 -0.449585 -0.445406 -0.442043 -0.426250 -0.418921 -0.411784 -0.400275 -0.384930 -0.383517 -0.380282 -0.377025 -0.369993 -0.364018 -0.360051 -0.356490 -0.351524 -0.344178 -0.336432 -0.332575 -0.319456 -0.317724 -0.305273 -0.304345 -0.297801 -0.247696 -0.246514 -0.239300 -0.232870 -0.221288 -0.211198 -0.209507 -0.097398 -0.059912 -0.053762 -0.034494 -0.030530 0.007280 0.075097 0.080589 0.087271 0.088792 0.093569 0.097839 0.113616 0.115764 0.119951 0.128482 0.134492 0.140361 0.141621 0.148428 0.153479 0.155940 0.158151 0.167426 0.170327 0.176866 0.180858 0.187900 0.196284 0.200029 0.207047 0.214907 0.221978 0.225756 0.230949 0.245555 0.248857 0.260920 0.265540 0.275253 0.281429 0.284444 0.286799 0.298172 0.303502 0.311527 0.312780 0.319869 0.329061 0.333539 0.343828 0.348489 0.351276 0.358385 0.365536 0.368620 0.374370 0.378626 0.383174 0.391194 0.393684 0.396625 0.399555 0.405758 0.416777 0.417745 0.423576 0.429219 0.433030 0.441916 0.444313 0.462294 0.463892 0.480457 0.485158 0.489945 0.501817 0.508017 0.525607 0.536103 0.541518 0.554695 0.564394 0.577273 0.596894 0.606306 0.617528 0.633806 0.639949 0.642162 0.666901 0.675176 0.698424 0.701534 0.719276 0.746514 0.757087 0.764854 0.770551 0.795165 0.815911 0.834421 0.863203 0.880547 0.883233 0.894056 0.909243 0.921720 0.943951 0.949555 0.965146 0.979591 0.988941 0.997551 1.007398 1.030844 1.056042 1.063189 1.069983 1.077777 1.096135 1.125986 1.154784 1.160413 1.170105 1.173275 1.187914 1.206954 1.219869 1.240340 1.259704 1.277601 1.297006 1.376946 1.447842 1.455206 1.475336 1.542173 1.714289 1.751293 22.270336 22.367921 22.450205 22.498703 22.559787 22.560540 22.592938 22.599171 22.625636 22.638195 22.649952 22.676206 22.677710 22.690630 22.715929 22.768842 22.812178 31.548779 41.559143 41.572140</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">29.116644 29.116686 22.043810 15.957007 15.955210 15.954162 15.955228 15.952151 15.954113 15.955823 15.954492 15.954736 15.955088 15.954479 15.955430 15.954082 15.955549 15.954868 15.955818 15.955440 2.370015 2.613907 2.246901 1.500588 1.523236 1.525551 1.639252 1.509390 1.629359 1.684189 1.523175 1.492388 1.697972 1.660169 1.503379 1.560527 1.465411 1.246379 1.451907 1.407815 1.139181 1.249144 1.232615 1.343861 1.478851 1.421844 1.551906 0.995049 1.586091 1.559269 1.466550 2.201904 1.265401 1.181516 1.097213 1.169116 1.211619 1.546489 1.444792 1.460461 1.081444 1.448731 1.464858 1.705267 1.426066 1.511130 2.333961 1.631280 2.110175 1.229010 1.825176 1.453694 1.881481 1.515878 1.429481 1.996643 1.361749 1.291754 1.550294 1.498022 1.462404 1.359611 1.280033 1.156845 1.216059 1.317609 1.323524 1.816093 1.013077 1.090499 1.430488 1.550134 1.293770 1.483367 1.476384 1.135661 1.282404 1.513722 1.673254 1.386688 1.307690 1.320645 1.265342 1.235875 1.592293 1.383213 1.318730 1.365530 1.340155 1.887941 1.465160 1.672107 1.439026 1.478389 1.713717 1.661993 1.405555 1.564398 1.720580 1.463815 1.846030 1.937461 1.842228 1.701783 1.909224 1.613871 1.630856 2.055050 2.382819 2.113272 1.770154 1.735263 1.860248 1.712668 2.231808 1.963571 1.684928 2.216292 2.388785 1.904966 2.026738 2.644737 1.848892 2.377449 1.901076 2.018362 1.935861 1.839577 2.267765 2.118529 2.157188 2.282369 1.990542 1.931005 2.164492 2.981625 2.221367 2.928351 2.354709 2.344763 2.402436 2.415560 2.732895 2.462500 2.327320 2.499435 2.346110 2.413941 2.152863 2.448214 2.560178 2.627781 2.639502 3.053579 3.018252 2.683392 2.737533 2.872528 2.971736 2.962799 2.833576 2.905144 2.930439 2.930241 2.955930 2.917977 2.832111 2.701027 2.945232 2.646302 2.696529 2.659167 2.702651 2.857750 2.632576 2.921885 2.729079 2.775423 2.990169 2.932470 2.740610 2.670910 2.864489 2.692169 2.885451 2.885625 3.014144 4.254388 5.213572 5.220393 57.410806 57.408299 57.405054 57.409655 57.405484 57.405540 57.411497 57.405070 57.395214 57.399274 57.397063 57.391680 57.391441 57.395080 57.398030 57.383859 57.387334 80.072719 105.843052 105.841750</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.566142374257D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9623.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T19:14:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.164208 -0.182842 -0.389862 -0.631400 0.390559 0.421892 0.058505 0.106698 0.071091 0.190488 0.373314 -0.365459 -0.348118 -0.334567 -0.870672 -0.465078 -0.231770 -0.234563 -0.239359 -0.854592 0.266784 0.266145 0.246151 0.243666 0.276315 0.273306 0.237013 0.245388 0.236269 0.229743 0.237125 0.241271 0.232873 0.236059 0.231836</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-9.94568 -9.94325 -9.93709 -9.93408 -9.93027 -9.92679 -9.92464 -9.92430 -9.91594 -9.91219 -9.90342 -9.90152 -9.90002 -9.89037 -9.88940 -0.97938 -0.96126 -0.86990 -0.80763 -0.77780 -0.73715 -0.70977 -0.70443 -0.68718 -0.66755 -0.63561 -0.60925 -0.60214 -0.58486 -0.55815 -0.54475 -0.52281 -0.50021 -0.48127 -0.44959 -0.44541 -0.44204 -0.42625 -0.41892 -0.41178 -0.40027 -0.38493 -0.38352 -0.38028 -0.37702 -0.36999 -0.36402 -0.36005 -0.35649 -0.35152 -0.34418 -0.33643 -0.33258 -0.31946 -0.31772 -0.30527 -0.30434 -0.29780 -0.24770 -0.24651 -0.23930 -0.23287 -0.22129 -0.21120 -0.20951</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.09740 -0.05991 -0.05376 -0.03449 -0.03053 0.00728 0.07510 0.08059 0.08727 0.08879 0.09357 0.09784 0.11362 0.11576 0.11995 0.12848 0.13449 0.14036 0.14162 0.14843 0.15348 0.15594 0.15815 0.16743 0.17033 0.17687 0.18086 0.18790 0.19628 0.20003 0.20705 0.21491 0.22198 0.22576 0.23095 0.24556 0.24886 0.26092 0.26554 0.27525 0.28143 0.28444 0.28680 0.29817 0.30350 0.31153 0.31278 0.31987 0.32906 0.33354 0.34383 0.34849 0.35128 0.35839 0.36554 0.36862 0.37437 0.37863 0.38317 0.39119 0.39368 0.39663 0.39955 0.40576 0.41678 0.41774 0.42358 0.42922 0.43303 0.44192 0.44431 0.46229 0.46389 0.48046 0.48516 0.48994 0.50182 0.50802 0.52561 0.53610 0.54152 0.55470 0.56439 0.57727 0.59689 0.60631 0.61753 0.63381 0.63995 0.64216 0.66690 0.67518 0.69842 0.70153 0.71928 0.74651 0.75709 0.76485 0.77055 0.79516 0.81591 0.83442 0.86320 0.88055 0.88323 0.89406 0.90924 0.92172 0.94395 0.94956 0.96515 0.97959 0.98894 0.99755 1.00740 1.03084 1.05604 1.06319 1.06998 1.07778 1.09613 1.12599 1.15478 1.16041 1.17011 1.17328 1.18791 1.20695 1.21987 1.24034 1.25970 1.27760 1.29701 1.37695 1.44784 1.45521 1.47534 1.54217 1.71429 1.75129 22.27034 22.36792 22.45020 22.49870 22.55979 22.56054 22.59294 22.59917 22.62564 22.63820 22.64995 22.67621 22.67771 22.69063 22.71593 22.76884 22.81218 31.54878 41.55914 41.57214</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="230">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="230">-18.75591 -18.75463 -14.06240 -10.02416 -10.02303 -9.94568 -9.94325 -9.93709 -9.93408 -9.93027 -9.92679 -9.92464 -9.92430 -9.91594 -9.91219 -9.90342 -9.90152 -9.90002 -9.89037 -9.88940 -0.97938 -0.96126 -0.86990 -0.80763 -0.77780 -0.73715 -0.70977 -0.70443 -0.68718 -0.66755 -0.63561 -0.60925 -0.60214 -0.58486 -0.55815 -0.54475 -0.52281 -0.50021 -0.48127 -0.44959 -0.44541 -0.44204 -0.42625 -0.41892 -0.41178 -0.40027 -0.38493 -0.38352 -0.38028 -0.37702 -0.36999 -0.36402 -0.36005 -0.35649 -0.35152 -0.34418 -0.33643 -0.33258 -0.31946 -0.31772 -0.30527 -0.30434 -0.29780 -0.24770 -0.24651 -0.23930 -0.23287 -0.22129 -0.21120 -0.20951 -0.09740 -0.05991 -0.05376 -0.03449 -0.03053 0.00728 0.07510 0.08059 0.08727 0.08879 0.09357 0.09784 0.11362 0.11576 0.11995 0.12848 0.13449 0.14036 0.14162 0.14843 0.15348 0.15594 0.15815 0.16743 0.17033 0.17687 0.18086 0.18790 0.19628 0.20003 0.20705 0.21491 0.22198 0.22576 0.23095 0.24556 0.24886 0.26092 0.26554 0.27525 0.28143 0.28444 0.28680 0.29817 0.30350 0.31153 0.31278 0.31987 0.32906 0.33354 0.34383 0.34849 0.35128 0.35839 0.36554 0.36862 0.37437 0.37863 0.38317 0.39119 0.39368 0.39663 0.39955 0.40576 0.41678 0.41774 0.42358 0.42922 0.43303 0.44192 0.44431 0.46229 0.46389 0.48046 0.48516 0.48994 0.50182 0.50802 0.52561 0.53610 0.54152 0.55470 0.56439 0.57727 0.59689 0.60631 0.61753 0.63381 0.63995 0.64216 0.66690 0.67518 0.69842 0.70153 0.71928 0.74651 0.75709 0.76485 0.77055 0.79516 0.81591 0.83442 0.86320 0.88055 0.88323 0.89406 0.90924 0.92172 0.94395 0.94956 0.96515 0.97959 0.98894 0.99755 1.00740 1.03084 1.05604 1.06319 1.06998 1.07778 1.09613 1.12599 1.15478 1.16041 1.17011 1.17328 1.18791 1.20695 1.21987 1.24034 1.25970 1.27760 1.29701 1.37695 1.44784 1.45521 1.47534 1.54217 1.71429 1.75129 22.27034 22.36792 22.45020 22.49870 22.55979 22.56054 22.59294 22.59917 22.62564 22.63820 22.64995 22.67621 22.67771 22.69063 22.71593 22.76884 22.81218 31.54878 41.55914 41.57214</array>
                        <matrix cols="230"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">1.13254 0.85913 0.97720 0.86012 1.22137 1.14751 1.00350 0.33392 0.30296 0.35945 1.13253 0.85913 0.97553 0.86480 1.28156 1.08126 1.00940 0.39038 0.25084 0.36853 1.15927 0.83082 0.81968 0.80374 0.96992 0.97113 1.12683 0.16763 0.06150 0.46138 1.17418 0.81410 0.72223 0.69511 0.86129 0.91438 0.94223 0.09515 0.16165 0.24158 1.17438 0.81385 0.75496 0.41119 0.92144 0.90340 0.76001 -0.10688 -0.19532 0.18405 1.17435 0.81390 0.75843 0.36024 0.77498 0.85033 0.94757 -0.14401 0.18006 -0.11390 1.17431 0.81377 0.74656 0.51648 0.89013 0.92564 0.80703 -0.02522 -0.16200 0.23512 1.17458 0.81399 0.79275 0.27805 0.91135 0.83125 0.72433 0.09870 0.09767 0.16469 1.17454 0.81374 0.79011 0.28998 0.90979 0.83608 0.73724 0.12705 0.09126 0.16312 1.17439 0.81379 0.75476 0.43379 0.90880 0.77391 0.89582 -0.08757 0.19094 -0.05067 1.17440 0.81393 0.75450 0.41436 0.89940 0.77091 0.90654 -0.18603 0.18857 -0.10308 1.17437 0.81402 0.75465 0.53313 0.92655 0.77469 0.91784 0.09643 0.23433 0.11990 1.17437 0.81405 0.75085 0.54658 0.91105 0.93673 0.77264 0.03086 0.17081 0.23888 1.17440 0.81398 0.75604 0.56365 0.92431 0.94718 0.73329 0.03141 0.17290 0.21254 1.17417 0.81427 0.72068 0.74116 0.92764 0.93021 0.88100 0.21748 0.23692 0.17825 1.17440 0.81403 0.75303 0.55986 0.92953 0.76940 0.91053 0.19569 0.24798 0.09009 1.17440 0.81414 0.75374 0.53218 0.90930 0.76865 0.93354 -0.00252 0.23336 0.12152 1.17444 0.81412 0.75853 0.53073 0.94200 0.91278 0.74051 0.15418 -0.02716 0.23126 1.17440 0.81415 0.75435 0.54000 0.92303 0.92667 0.75974 0.03438 0.07061 0.23993 1.17419 0.81429 0.72209 0.73846 0.90763 0.91976 0.90429 0.21856 0.22568 0.20613 0.50278 0.22726 0.50150 0.22736 0.51448 0.24542 0.51505 0.24546 0.50926 0.21091 0.50533 0.23882 0.51163 0.25854 0.51093 0.26019 0.51687 0.25275 0.51587 0.25684 0.51525 0.24939 0.51493 0.24659 0.51213 0.25900 0.50848 0.25906 0.50813 0.26103</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.197711 -0.213954 -0.371897 -0.621900 0.378931 0.398049 0.078192 0.112642 0.067094 0.192032 0.366492 -0.345904 -0.346817 -0.329701 -0.821768 -0.444546 -0.238308 -0.231394 -0.237254 -0.831071 0.269966 0.271146 0.240099 0.239488 0.279830 0.255855 0.229835 0.228877 0.230386 0.227291 0.235360 0.238486 0.228866 0.232461 0.230846</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.18108183e+00 2.52903763e-02 3.74497694e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0020 0.0643 0.9519</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1500</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.8894 -125.9177 -110.3787</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.6335 -0.9477 -1.3023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.8392 -17.1891 -1.6501 6.6335 -0.9477 -1.3023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.9169 -37.1113 -27.7938 56.1939 -17.1712 7.7629 -18.9326 -0.8837 7.7661 -4.7411</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5386.1276 -1172.0266 -793.7253 19.9971 35.9875 3.8390 113.4285 -40.2810 100.7128 -1160.8826 -1164.3012 -322.4904 11.5786 -26.8827 -0.7327</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-860.9236054</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.726E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.088E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.0064723,-12.7796696,-1.2268027,4.9318231,-0.7046003,-0.9682492</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1810818 0.0252904 0.3744977</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.47240437"
                        y3="2.71431972"
                        z3="-0.44779001">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001744 -0.000008749 0.000000512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005411 0.000013111 0.000002895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008675 0.000012339 0.000012250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004896 -0.000002433 -0.000009025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013273 -0.000001087 -0.000005791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001354 -0.000002927 0.000007562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002689 0.000003436 0.000005978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004960 0.000001941 -0.000023437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006680 -0.000024670 -0.000008354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007494 -0.000000667 -0.000007112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000396 0.000001732 -0.000000024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010085 -0.000002739 0.000003003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006759 -0.000006258 -0.000006310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002666 -0.000000580 -0.000000090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013105 0.000007084 -0.000004905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000425 0.000003192 0.000006329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001746 -0.000002956 0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003713 0.000000078 -0.000003836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003453 0.000000825 -0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005775 0.000004673 0.000006006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000152 -0.000003369 0.000005399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001138 -0.000001397 -0.000001365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000241 -0.000003200 0.000001782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000757 -0.000003080 -0.000007726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000916 -0.000001041 0.000001598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004122 0.000009355 0.000011010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007990 0.000000517 -0.000000120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005006 0.000000603 0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000220 -0.000001111 0.000004898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001346 -0.000003957 0.000004505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000852 -0.000002337 -0.000004899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000531 -0.000000015 0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002304 0.000004088 0.000005038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000852 0.000006642 0.000004806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003222 0.000002961 0.000000149</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.15417384"
                        y3="-1.89577955"
                        z3="-0.02941217"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.14795089"
                        y3="0.40689992"
                        z3="-0.28426155"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8307231"
                        y3="1.97693668"
                        z3="-0.27337708"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.70761533"
                        y3="0.77546456"
                        z3="-0.00126092"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.58913421"
                        y3="0.18513243"
                        z3="-0.43795714"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.14148393"
                        y3="-0.52140945"
                        z3="0.07631059"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.32393835"
                        y3="1.74663904"
                        z3="-0.33523594"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67569559"
                        y3="-0.74828844"
                        z3="-0.08186976"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.39225418"
                        y3="-0.08925103"
                        z3="0.69728869"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.78627196"
                        y3="-0.32522007"
                        z3="0.49217207"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.12390769"
                        y3="0.24550036"
                        z3="-1.74089829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.10537366"
                        y3="0.92619627"
                        z3="0.16591129"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.96672241"
                        y3="-1.65205026"
                        z3="0.31428499"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.79054606"
                        y3="-0.16442152"
                        z3="2.08690599"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.31930728"
                        y3="-0.26503202"
                        z3="-0.81824768"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.50053259"
                        y3="0.02230969"
                        z3="-1.9324872"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.92512286"
                        y3="-0.19688725"
                        z3="0.40348234"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3544363"
                        y3="-1.4927044"
                        z3="0.47659808"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.69962148"
                        y3="-0.64272955"
                        z3="1.66395997"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99521291"
                        y3="2.76810563"
                        z3="0.48239037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.10864665"
                        y3="2.44265684"
                        z3="-1.24063511"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.46450281"
                        y3="0.46528465"
                        z3="-2.58660824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.55107716"
                        y3="1.92658418"
                        z3="0.10955332"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.48976499"
                        y3="-2.63591367"
                        z3="0.36584933"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.57629627"
                        y3="-1.21600361"
                        z3="2.35995363"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.84139124"
                        y3="0.39269658"
                        z3="2.15196739"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.47665748"
                        y3="0.24455601"
                        z3="2.84814584"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.39058624"
                        y3="-0.44693483"
                        z3="-0.96548929"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.93078661"
                        y3="0.066922"
                        z3="-2.93842674"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.00525058"
                        y3="-0.06584603"
                        z3="0.53162339"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.99138941"
                        y3="-2.36418963"
                        z3="0.65984864"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.72405927"
                        y3="-0.86065886"
                        z3="1.3177108"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.34133257"
                        y3="-1.51947577"
                        z3="2.23548046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.75958688"
                        y3="0.20279337"
                        z3="2.37641895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO2/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(18)20/h3-9H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,18,19,17,16,13,14,12,4,11,10,5,7,6,8,9,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s1s3s4;s2s3s7;s6;s10;s6;s5;s7;s10;s11;s12s16;s13;s14s18;s11;s4;s4;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182750</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.4724"
                        y3="2.71432"
                        z3="-0.44779"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.15417"
                        y3="-1.89578"
                        z3="-0.02941"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.14795"
                        y3="0.4069"
                        z3="-0.28426"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.83072"
                        y3="1.97694"
                        z3="-0.27338"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.70762"
                        y3="0.77547"
                        z3="-0.00126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.58913"
                        y3="0.18513"
                        z3="-0.43796"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.14148"
                        y3="-0.52141"
                        z3="0.07631"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.32394"
                        y3="1.74664"
                        z3="-0.33524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6757"
                        y3="-0.74829"
                        z3="-0.08187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.39225"
                        y3="-0.08925"
                        z3="0.69729"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.78627"
                        y3="-0.32522"
                        z3="0.49217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.12391"
                        y3="0.2455"
                        z3="-1.7409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.10537"
                        y3="0.9262"
                        z3="0.16591"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.96672"
                        y3="-1.65205"
                        z3="0.31429"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.79055"
                        y3="-0.16442"
                        z3="2.08691"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.31931"
                        y3="-0.26503"
                        z3="-0.81825"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.50053"
                        y3="0.02231"
                        z3="-1.93249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.92512"
                        y3="-0.19689"
                        z3="0.40348"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.35444"
                        y3="-1.4927"
                        z3="0.4766"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.69962"
                        y3="-0.64273"
                        z3="1.66396"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99521"
                        y3="2.76811"
                        z3="0.48239"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.10865"
                        y3="2.44266"
                        z3="-1.24064"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.4645"
                        y3="0.46529"
                        z3="-2.58661"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.55108"
                        y3="1.92658"
                        z3="0.10955"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.48977"
                        y3="-2.63591"
                        z3="0.36585"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.5763"
                        y3="-1.2160"
                        z3="2.35995"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.84139"
                        y3="0.3927"
                        z3="2.15197"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.47666"
                        y3="0.24456"
                        z3="2.84815"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.39059"
                        y3="-0.44694"
                        z3="-0.96549"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.93079"
                        y3="0.06692"
                        z3="-2.93843"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.00525"
                        y3="-0.06585"
                        z3="0.53162"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.99139"
                        y3="-2.36419"
                        z3="0.65985"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.72406"
                        y3="-0.86066"
                        z3="1.31771"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.34133"
                        y3="-1.51948"
                        z3="2.23548"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.75959"
                        y3="0.20279"
                        z3="2.37642"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 17 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.18739999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO2/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(18)20/h3-9H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,18,19,17,16,13,14,12,4,11,10,5,7,6,8,9,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s1s3s4;s2s3s7;s6;s10;s6;s5;s7;s10;s11;s12s16;s13;s14s18;s11;s4;s4;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12304.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000182750-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182750</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000184 0.000040 0.128055 0.028739</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.938164e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1464.0211201182</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.472404"
                                 y3="2.71432"
                                 z3="-0.44779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.154174"
                                 y3="-1.89578"
                                 z3="-0.029412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.147951"
                                 y3="0.4069"
                                 z3="-0.284262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.830723"
                                 y3="1.976937"
                                 z3="-0.273377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.707615"
                                 y3="0.775465"
                                 z3="-0.001261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.589134"
                                 y3="0.185132"
                                 z3="-0.437957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.141484"
                                 y3="-0.521409"
                                 z3="0.076311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.323938"
                                 y3="1.746639"
                                 z3="-0.335236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.675696"
                                 y3="-0.748288"
                                 z3="-0.08187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.392254"
                                 y3="-0.089251"
                                 z3="0.697289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.786272"
                                 y3="-0.32522"
                                 z3="0.492172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.123908"
                                 y3="0.2455"
                                 z3="-1.740898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.105374"
                                 y3="0.926196"
                                 z3="0.165911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.966722"
                                 y3="-1.65205"
                                 z3="0.314285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.790546"
                                 y3="-0.164422"
                                 z3="2.086906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.319307"
                                 y3="-0.265032"
                                 z3="-0.818248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.500533"
                                 y3="0.02231"
                                 z3="-1.932487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.925123"
                                 y3="-0.196887"
                                 z3="0.403482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.354436"
                                 y3="-1.492704"
                                 z3="0.476598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.699621"
                                 y3="-0.64273"
                                 z3="1.66396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995213"
                                 y3="2.768106"
                                 z3="0.48239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.108647"
                                 y3="2.442657"
                                 z3="-1.240635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.464503"
                                 y3="0.465285"
                                 z3="-2.586608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.551077"
                                 y3="1.926584"
                                 z3="0.109553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.489765"
                                 y3="-2.635914"
                                 z3="0.365849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.576296"
                                 y3="-1.216004"
                                 z3="2.359954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.841391"
                                 y3="0.392697"
                                 z3="2.151967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.476657"
                                 y3="0.244556"
                                 z3="2.848146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.390586"
                                 y3="-0.446935"
                                 z3="-0.965489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.930787"
                                 y3="0.066922"
                                 z3="-2.938427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.005251"
                                 y3="-0.065846"
                                 z3="0.531623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.991389"
                                 y3="-2.36419"
                                 z3="0.659849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.724059"
                                 y3="-0.860659"
                                 z3="1.317711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.341333"
                                 y3="-1.519476"
                                 z3="2.23548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.759587"
                                 y3="0.202793"
                                 z3="2.376419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(18)20/h3-9H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,18,19,17,16,13,14,12,4,11,10,5,7,6,8,9,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s1s3s4;s2s3s7;s6;s10;s6;s5;s7;s10;s11;s12s16;s13;s14s18;s11;s4;s4;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.671259 0.000000 2.335851 2.336357 0.000000 2.424572 4.227088 2.525923 0.000000 3.751142 3.695457 2.893128 1.512125 0.000000 2.764774 2.745219 1.466224 3.864334 4.359042 0.000000 4.192497 2.418569 2.496654 2.541768 1.417182 3.831603 0.000000 1.258267 3.659175 1.421330 1.525538 2.595503 2.471578 2.935453 0.000000 3.666290 1.261537 1.433114 2.966077 2.541066 2.475384 1.491653 2.532309 0.000000 3.585672 3.205610 2.499301 4.800506 5.219614 1.417417 4.596428 3.437193 3.233224 0.000000 4.593915 4.273853 3.791600 6.118548 6.604964 2.439880 5.945563 4.676647 4.518592 1.428650 0.000000 3.239547 3.564256 2.460131 4.559671 5.162443 1.409710 4.699358 3.197070 3.402612 2.475646 2.841791 0.000000 4.952784 4.859391 4.308491 2.543829 1.415767 5.774189 2.441404 3.901735 3.824655 6.597929 7.996910 6.550055 0.000000 5.610128 2.843934 3.781365 3.847777 2.461612 4.969601 1.419859 4.353995 2.494499 5.595325 6.884406 5.808527 2.822392 0.000000 4.055778 3.355345 2.940572 4.823893 5.047502 2.556890 4.430665 3.740317 3.335692 1.516159 2.559679 3.864098 6.296153 5.290257 0.000000 4.879799 4.826348 4.258737 6.568575 7.150366 2.793047 6.527464 5.083291 5.072065 2.457902 1.415962 2.435509 8.565211 7.502844 3.852879 0.000000 4.315183 4.545068 3.755577 5.915700 6.545073 2.431785 6.013589 4.488998 4.632439 2.855950 2.466048 1.407699 7.941669 7.048181 4.372007 1.412262 0.000000 6.191372 5.082872 5.154962 3.841739 2.454919 6.579476 2.821525 5.049149 4.312452 7.324064 8.712792 7.381254 1.410583 2.441473 6.923524 9.325061 8.746226 0.000000 6.469307 4.249790 4.945593 4.355456 2.843406 6.243202 2.449653 5.234246 3.794624 6.894651 8.224013 7.064530 2.451456 1.406231 6.489856 8.855373 8.354609 1.417805 0.000000 5.796433 5.291216 5.061126 7.298036 7.723431 3.844287 7.023964 5.911177 5.652707 2.562174 1.519245 4.360769 9.068275 7.849405 2.978318 2.539419 3.848964 9.717164 9.171054 0.000000 2.637662 5.040159 3.279665 1.106431 2.170726 4.512908 3.317711 2.122514 3.797965 5.240280 6.557006 5.317303 2.818789 4.528782 5.050363 7.124938 6.601080 4.169147 4.870366 7.605966 0.000000 2.713711 4.910098 3.186093 1.108930 2.162022 4.406166 3.243626 2.118814 3.684863 5.515815 6.738979 4.795027 2.874882 4.463261 5.750921 6.987745 6.148141 4.195575 4.845567 8.019277 1.757157 0.000000 3.258368 3.838489 2.652832 4.300540 4.918008 2.170419 4.589972 3.147867 3.510972 3.457197 3.936292 1.094690 6.229954 5.703862 4.727004 3.436621 2.183923 7.085650 6.861268 5.455366 5.166369 4.299889 0.000000 5.115322 5.827738 4.954331 2.747635 2.176168 6.405827 3.435100 4.254283 4.712766 7.253887 8.644559 7.127807 1.096633 3.919020 6.964080 9.184101 8.522007 2.176105 3.444549 9.725892 2.716543 2.838099 6.752176 0.000000 6.169397 2.481736 4.079082 4.703333 3.437984 5.024124 2.162467 4.938532 2.656018 5.516290 6.689088 5.833259 3.916477 1.094594 5.233677 7.306615 6.944939 3.446917 2.190021 7.572658 5.427854 5.340218 5.828437 5.013091 0.000000 4.954740 3.027489 3.415533 5.360698 5.281399 3.129162 4.418074 4.433079 3.354509 2.167906 3.027557 4.387808 6.456332 5.001391 1.107377 4.304582 4.864274 6.865481 6.228738 3.250878 5.670455 6.318928 5.225678 7.244644 4.746099 0.000000 3.504971 3.314618 2.533036 3.941104 4.168734 2.703684 3.747196 3.062243 2.931455 2.180261 3.455814 4.101331 5.357194 4.696785 1.102502 4.620680 4.887841 6.054543 5.775657 4.024450 4.059110 4.941134 4.779920 5.966823 4.843480 1.780804 0.000000 4.580388 4.447769 3.906559 5.594513 5.939500 3.404365 5.440312 4.498167 4.416793 2.178242 2.755059 4.602582 7.140179 6.296661 1.103403 4.134910 4.894095 7.807535 7.436810 2.670420 5.653559 6.524936 5.532606 7.727752 6.254938 1.783877 1.783453 0.000000 5.869417 5.806871 5.355215 7.648626 8.246506 3.889580 7.604142 6.153436 6.137701 3.447138 2.171040 3.428106 9.661201 8.540183 4.728342 1.096543 2.174299 10.409153 9.906498 2.725761 8.184306 8.041389 4.344456 10.277450 8.286376 5.118481 5.578413 4.849016 0.000000 5.017211 5.385302 4.633576 6.629151 7.293652 3.427778 6.804943 5.263149 5.481256 3.950937 3.455961 2.175035 8.657664 7.817329 5.467003 2.180894 1.095000 9.469165 9.096139 4.719818 7.356348 6.708307 2.522900 9.202746 7.710191 5.938213 5.963439 5.969127 2.507498 0.000000 7.116782 6.156177 6.225034 4.716744 3.444731 7.660141 3.917083 6.026099 5.407981 8.399172 9.795037 8.446568 2.174264 3.434521 7.950036 10.414333 9.820363 1.095568 2.182691 10.780040 4.910612 4.961553 8.111886 2.502507 4.357909 7.883243 7.050694 8.798033 11.500073 10.525385 0.000000 7.541297 4.908476 5.914651 5.450331 3.938289 7.141954 3.443591 6.298747 4.667600 7.726250 9.012927 7.949938 3.443202 2.173898 7.271184 9.658172 9.193929 2.183419 1.094887 9.893803 5.945505 5.918430 7.760409 4.348269 2.533455 6.880638 6.621795 8.207674 10.681900 9.922858 2.515302 0.000000 6.593736 6.118810 5.938519 8.225463 8.689633 4.612337 7.970127 6.790324 6.551971 3.475762 2.173299 4.851779 10.056702 8.784238 4.068038 2.624961 4.035776 10.708944 10.133263 1.103111 8.570464 8.877405 5.928377 10.714793 8.457214 4.291442 5.109533 3.756242 2.344221 4.710726 11.782460 10.840397 0.000000 6.331949 5.047863 5.257802 7.524197 7.743218 4.198518 6.905437 6.248267 5.579912 2.865394 2.184826 4.883001 9.033897 7.557528 2.892189 3.301419 4.522831 9.537959 8.871910 1.106205 7.849108 8.329713 5.955498 9.770867 7.169788 2.784424 3.989107 2.638974 3.535177 5.427202 10.586216 9.502413 1.785573 0.000000 5.715231 5.859785 5.328046 7.321283 7.857507 4.239434 7.310249 5.964793 6.040699 2.917025 2.185527 4.888857 9.164998 8.209061 3.005640 3.258620 4.492712 9.891705 9.463057 1.107295 7.469639 8.079153 5.963063 9.736457 8.040756 3.485197 3.929211 2.331532 3.462464 5.380795 10.925071 10.228272 1.783816 1.777923 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.368253"
                                 y3="2.588013"
                                 z3="0.796869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.23173"
                                 y3="-1.694034"
                                 z3="-0.970829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.057809"
                                 y3="0.465977"
                                 z3="-0.128758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.931943"
                                 y3="1.85499"
                                 z3="0.572535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.80428"
                                 y3="0.664212"
                                 z3="0.244516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.502704"
                                 y3="0.339229"
                                 z3="-0.343291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.230163"
                                 y3="-0.522364"
                                 z3="-0.275897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.422789"
                                 y3="1.67823"
                                 z3="0.436614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.760561"
                                 y3="-0.651591"
                                 z3="-0.496356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.290425"
                                 y3="-0.42886"
                                 z3="0.550356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.689044"
                                 y3="-0.54443"
                                 z3="0.28287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.056762"
                                 y3="0.993983"
                                 z3="-1.462041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.205456"
                                 y3="0.721695"
                                 z3="0.438936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.050839"
                                 y3="-1.634585"
                                 z3="-0.600632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.668233"
                                 y3="-1.136718"
                                 z3="1.738023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.241478"
                                 y3="0.113619"
                                 z3="-0.842625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.437694"
                                 y3="0.883515"
                                 z3="-1.711921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.020692"
                                 y3="-0.38364"
                                 z3="0.117425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.441959"
                                 y3="-1.567224"
                                 z3="-0.406376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.586731"
                                 y3="-1.367722"
                                 z3="1.190865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.113528"
                                 y3="2.207956"
                                 z3="1.605314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.198457"
                                 y3="2.714879"
                                 z3="-0.074988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.408727"
                                 y3="1.579863"
                                 z3="-2.121694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.657371"
                                 y3="1.635401"
                                 z3="0.84331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.56772"
                                 y3="-2.531441"
                                 z3="-1.001105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.457362"
                                 y3="-2.195426"
                                 z3="1.491136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.714252"
                                 y3="-0.671919"
                                 z3="2.037009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.33977"
                                 y3="-1.125882"
                                 z3="2.613476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.316139"
                                 y3="0.019508"
                                 z3="-1.039231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.882847"
                                 y3="1.387238"
                                 z3="-2.576285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.103548"
                                 y3="-0.32582"
                                 z3="0.273462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.075394"
                                 y3="-2.42443"
                                 z3="-0.656849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.617837"
                                 y3="-1.401874"
                                 z3="0.800342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.226063"
                                 y3="-2.409052"
                                 z3="1.286992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.629841"
                                 y3="-0.946702"
                                 z3="2.214089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.18739999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO2/c1-11-6-5-9-15(12(11)2)18-16(19)10-13-7-3-4-8-14(13)17(18)20/h3-9H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,18,19,17,16,13,14,12,4,11,10,5,7,6,8,9,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s5;s1s3s4;s2s3s7;s6;s10;s6;s5;s7;s10;s11;s12s16;s13;s14s18;s11;s4;s4;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7907246 0.2055139 0.1887771</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10099 LenP2D= 32901.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 5.48D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-860.492413083933</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.159903736918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.332509347014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.792954286790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.633050549872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.896735273534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103780986744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.918661414553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021926141019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.922944856701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004283442147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923379626919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000434770218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923432805366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053178447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923439774008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006968643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923635122721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195348713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923634394988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000727733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923635566616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001171627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923635627799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923635693094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923635696812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923635696946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923635696986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.923635696955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-860.923635697</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.566139614830e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.932568461662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.751009744364e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206435.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180460 IEndB=      180460 NGot=   402653184 MDV=    49609830</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49609830 LenY=    49556489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652600 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=359036412.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.69D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.59D+02 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.48D-01 8.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.31D-04 1.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.18D-08 1.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 6.06D-12 2.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.33D-15 2.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 514 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 192.31 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">266.834 -1.714 173.872 9.462 0.343 136.218</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">447.018 5.455 382.819 26.475 22.296 259.037</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2855.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T19:26:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.75590 -18.75464 -14.06241 -10.02417 -10.02304 -9.94569 -9.94325 -9.93710 -9.93408 -9.93027 -9.92680 -9.92465 -9.92431 -9.91594 -9.91220 -9.90343 -9.90153 -9.90002 -9.89037 -9.88940 -0.97939 -0.96126 -0.86990 -0.80763 -0.77780 -0.73715 -0.70977 -0.70443 -0.68718 -0.66755 -0.63561 -0.60925 -0.60215 -0.58487 -0.55815 -0.54475 -0.52281 -0.50021 -0.48128 -0.44959 -0.44541 -0.44205 -0.42625 -0.41892 -0.41179 -0.40028 -0.38493 -0.38352 -0.38028 -0.37703 -0.36999 -0.36402 -0.36005 -0.35649 -0.35153 -0.34418 -0.33643 -0.33258 -0.31946 -0.31773 -0.30528 -0.30435 -0.29780 -0.24770 -0.24652 -0.23930 -0.23287 -0.22128 -0.21120 -0.20951</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.09740 -0.05992 -0.05377 -0.03450 -0.03053 0.00727 0.07508 0.08057 0.08727 0.08879 0.09356 0.09783 0.11361 0.11576 0.11994 0.12848 0.13449 0.14035 0.14161 0.14842 0.15347 0.15594 0.15814 0.16742 0.17031 0.17687 0.18085 0.18789 0.19627 0.20001 0.20703 0.21489 0.22196 0.22575 0.23094 0.24554 0.24883 0.26090 0.26552 0.27525 0.28141 0.28443 0.28678 0.29814 0.30349 0.31151 0.31277 0.31985 0.32905 0.33351 0.34381 0.34846 0.35127 0.35838 0.36552 0.36863 0.37434 0.37862 0.38317 0.39116 0.39362 0.39662 0.39950 0.40569 0.41678 0.41771 0.42357 0.42923 0.43299 0.44189 0.44430 0.46228 0.46387 0.48048 0.48516 0.48997 0.50183 0.50804 0.52559 0.53609 0.54152 0.55469 0.56438 0.57726 0.59687 0.60630 0.61755 0.63381 0.64001 0.64217 0.66691 0.67517 0.69843 0.70152 0.71935 0.74653 0.75710 0.76482 0.77053 0.79515 0.81590 0.83443 0.86321 0.88054 0.88321 0.89405 0.90922 0.92172 0.94394 0.94954 0.96513 0.97959 0.98892 0.99750 1.00735 1.03081 1.05602 1.06319 1.06995 1.07778 1.09612 1.12596 1.15477 1.16042 1.17009 1.17328 1.18791 1.20694 1.21988 1.24034 1.25969 1.27759 1.29699 1.37693 1.44784 1.45520 1.47532 1.54222 1.71428 1.75131 22.27033 22.36792 22.45020 22.49870 22.55978 22.56053 22.59293 22.59917 22.62563 22.63819 22.64995 22.67620 22.67770 22.69062 22.71593 22.76883 22.81218 31.54877 41.55914 41.57214</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.197707 -0.214067 -0.372171 -0.621833 0.378953 0.398109 0.078106 0.112604 0.067498 0.192194 0.366220 -0.345859 -0.346719 -0.329806 -0.821865 -0.444548 -0.238305 -0.231416 -0.237253 -0.831084 0.269960 0.271128 0.240086 0.239485 0.279872 0.255850 0.229836 0.228916 0.230418 0.227308 0.235388 0.238496 0.228871 0.232477 0.230860</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.197707 -0.214067 -0.372171 -0.080746 0.378953 0.398109 0.078106 0.112604 0.067498 0.192194 0.366220 -0.105772 -0.107233 -0.049934 -0.107264 -0.214130 -0.010998 0.003972 0.001243 -0.138876</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.18674763e+00 -1.49670607e-01 3.24014214e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.66833660e+02 -1.71397022e+00 1.73872432e+02 9.46177177e+00 3.42790358e-01 1.36218156e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.4525 0.0007 0.0009 0.0009 6.2280 6.5972 22.3743 28.6409 47.6622</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">22.3554 28.3699 47.6583 61.0948 83.0176 123.6857 129.2315 143.3964 154.5762 210.0666 215.9891 231.5035 270.7520 311.3294 326.5358 361.2853 373.5271 422.8529 425.2262 462.6256 483.3229 490.7952 507.7843 523.0782 537.2741 552.6870 587.5133 622.2694 628.9385 660.8950 691.3349 722.4062 737.4770 757.7515 783.8020 795.7770 814.8027 852.2340 883.6280 884.4098 902.6220 944.5180 969.1689 977.5589 980.7901 992.4549 1006.8480 1028.0082 1036.3389 1053.8635 1066.6299 1088.4743 1098.6344 1136.8171 1173.6796 1176.0108 1194.7026 1199.3865 1206.0076 1232.0677 1242.8166 1257.4023 1267.0681 1322.9047 1327.7765 1372.5971 1393.6603 1396.0039 1404.0215 1420.6762 1439.9159 1447.6377 1457.8354 1465.5993 1476.9616 1479.7286 1483.2486 1489.3610 1574.6716 1595.2621 1602.5669 1611.7836 1616.9781 1631.2134 2972.2555 2981.1533 2985.3468 3036.5815 3046.9610 3064.5536 3084.5722 3095.5344 3123.9564 3124.7706 3141.8745 3143.2706 3156.3284 3164.7526 3171.5543</array>
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